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- ChemComp-2GR: N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2GR
NameName: N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid

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Chemical information

Composition
Formula: C14H19N2O8P / Number of atoms: 44 / Formula weight: 374.283 / Formal charge: 0
Others

4p4d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2GR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P4D
History
Create componentMar 27, 2014
Modify descriptorSep 5, 2014
Initial releaseMay 20, 2015
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NCCOP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
CACTVS 3.385OC(=O)CC[CH](N[P](O)(=O)OCCNC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)NCCOP(=O)(NC(CCC(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@H](N[P](O)(=O)OCCNC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=O)NCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C14H19N2O8P/c17-12(18)7-6-11(14(20)21)16-25(22,23)24-9-8-15-13(19)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,17,18)(H,20,21)(H2,16,22,23)/t11-/m0/s1

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InChIKey

InChI 1.03BBHOFRAKRKNSKD-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[2-benzamidoethoxy(oxidanyl)phosphoryl]amino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4p4d:
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a phosphoramidate inhibitor MP1C

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